6KYP

X-ray structure of human PPARalpha ligand binding domain-GW9662-clofibric acid co-crystals obtained by delipidation and co-crystallization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	60.710, 102.478, 61.465
Unit cell angles	90.00, 100.15, 90.00

Refinement procedure

Resolution	36.615 - 2.860
R-factor	0.1979
Rwork	0.195
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1-2575-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.840	3.010
High resolution limit [Å]	2.860	2.860
Rmerge	0.065	0.314
Rmeas	0.091	0.439
Rpim	0.063	0.306
Number of reflections	17144	2503
<I/σ(I)>	11.7	3.2
Completeness [%]	99.6	99.5
Redundancy	3.4	3.5
CC(1/2)	0.997	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M Tris (pH 8.5), 25 %(w/v) PEG3350